(2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol

C10H22O5S2 — CID 7058115

IUPAC(2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
SMILESCCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1
InChIKeyBTOYCPDACQXQRS-HXFLIBJXSA-N
MW286.42 g/mol
LogP-0.75
Rot. Bonds9

About (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol

(2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol (PubChem CID 7058115) has the molecular formula C10H22O5S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
PubChem CID7058115
Molecular FormulaC10H22O5S2
Molecular Weight286.42 g/mol
Exact Mass286.09
IUPAC Name(2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
SMILESCCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1
InChIKeyBTOYCPDACQXQRS-HXFLIBJXSA-N
XLogP-0.75
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol (CID 7058115) is (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol is CCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol?
The InChIKey is BTOYCPDACQXQRS-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol?
(2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol has a molecular weight of 286.42 g/mol, XLogP of -0.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 7058115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).